| Record Information |
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| Version | 2.0 |
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| Created at | 2020-12-09 01:24:45 UTC |
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| Updated at | 2021-07-15 16:47:33 UTC |
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| NP-MRD ID | NP0003854 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Barbaleucamide A |
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| Provided By | NPAtlas |
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| Description | 6,6,6-Trichloro-3-methoxy-5-methyl-N-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. Barbaleucamide A is found in Dysidea herbacea sp.1524, Dysidea sp. and Unknown sp.. Based on a literature review very few articles have been published on 6,6,6-trichloro-3-methoxy-5-methyl-N-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid. |
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| Structure | [H]N(C(=O)C(\[H])=C(/OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl)[C@@]([H])(C1=NC([H])=C([H])S1)C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl InChI=1S/C16H20Cl6N2O2S/c1-9(15(17,18)19)6-11(26-3)8-13(25)24-12(14-23-4-5-27-14)7-10(2)16(20,21)22/h4-5,8-10,12H,6-7H2,1-3H3,(H,24,25)/b11-8-/t9-,10-,12+/m0/s1 |
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| Synonyms | | Value | Source |
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| 6,6,6-Trichloro-3-methoxy-5-methyl-N-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidate | Generator |
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| Chemical Formula | C16H20Cl6N2O2S |
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| Average Mass | 517.1100 Da |
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| Monoisotopic Mass | 513.93767 Da |
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| IUPAC Name | (2Z,5S)-6,6,6-trichloro-3-methoxy-5-methyl-N-[(1R,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide |
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| Traditional Name | (2Z,5S)-6,6,6-trichloro-3-methoxy-5-methyl-N-[(1R,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide |
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| CAS Registry Number | Not Available |
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| SMILES | COC(CC(C)C(Cl)(Cl)Cl)=CC(=O)NC(CC(C)C(Cl)(Cl)Cl)C1=NC=CS1 |
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| InChI Identifier | InChI=1S/C16H20Cl6N2O2S/c1-9(15(17,18)19)6-11(26-3)8-13(25)24-12(14-23-4-5-27-14)7-10(2)16(20,21)22/h4-5,8-10,12H,6-7H2,1-3H3,(H,24,25) |
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| InChI Key | ZQNZRXUXPBMKEO-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Dysidea herbacea sp.1524 | - | | | Dysidea sp. | - | | | Unknown sp. | NPAtlas | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Azoles |
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| Sub Class | Thiazoles |
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| Direct Parent | Thiazoles |
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| Alternative Parents | |
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| Substituents | - Thiazole
- Heteroaromatic compound
- Carboximidic acid
- Carboximidic acid derivative
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Alkyl chloride
- Alkyl halide
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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